4,5-dimethyl-2-[(1-methylindol-3-yl)methylideneamino]thiophene-3-carbonitrile

C17H15N3S — CID 3617776

IUPAC4,5-dimethyl-2-[(1-methylindol-3-yl)methylideneamino]thiophene-3-carbonitrile
SMILESCc1sc(N=Cc2cn(C)c3ccccc23)c(C#N)c1C
InChIInChI=1S/C17H15N3S/c1-11-12(2)21-17(15(11)8-18)19-9-13-10-20(3)16-7-5-4-6-14(13)16/h4-7,9-10H,1-3H3
InChIKeyLRVSRLFDISSJKT-UHFFFAOYSA-N
MW293.40 g/mol
LogP4.48
Rot. Bonds2

About 4,5-dimethyl-2-[(1-methylindol-3-yl)methylideneamino]thiophene-3-carbonitrile

4,5-dimethyl-2-[(1-methylindol-3-yl)methylideneamino]thiophene-3-carbonitrile (PubChem CID 3617776) has the molecular formula C17H15N3S and a molecular weight of 293.40 g/mol. Its IUPAC name is 4,5-dimethyl-2-[(1-methylindol-3-yl)methylideneamino]thiophene-3-carbonitrile.

Molecular Properties

Compound Name4,5-dimethyl-2-[(1-methylindol-3-yl)methylideneamino]thiophene-3-carbonitrile
PubChem CID3617776
Molecular FormulaC17H15N3S
Molecular Weight293.40 g/mol
Exact Mass293.10
IUPAC Name4,5-dimethyl-2-[(1-methylindol-3-yl)methylideneamino]thiophene-3-carbonitrile
SMILESCc1sc(N=Cc2cn(C)c3ccccc23)c(C#N)c1C
InChIInChI=1S/C17H15N3S/c1-11-12(2)21-17(15(11)8-18)19-9-13-10-20(3)16-7-5-4-6-14(13)16/h4-7,9-10H,1-3H3
InChIKeyLRVSRLFDISSJKT-UHFFFAOYSA-N
XLogP4.48
TPSA41.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.40
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-[(1-methylindol-3-yl)methylideneamino]thiophene-3-carbonitrile?
The IUPAC name of 4,5-dimethyl-2-[(1-methylindol-3-yl)methylideneamino]thiophene-3-carbonitrile (CID 3617776) is 4,5-dimethyl-2-[(1-methylindol-3-yl)methylideneamino]thiophene-3-carbonitrile.
What is the SMILES notation for 4,5-dimethyl-2-[(1-methylindol-3-yl)methylideneamino]thiophene-3-carbonitrile?
The canonical SMILES for 4,5-dimethyl-2-[(1-methylindol-3-yl)methylideneamino]thiophene-3-carbonitrile is Cc1sc(N=Cc2cn(C)c3ccccc23)c(C#N)c1C.
What is the InChIKey of 4,5-dimethyl-2-[(1-methylindol-3-yl)methylideneamino]thiophene-3-carbonitrile?
The InChIKey is LRVSRLFDISSJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3S/c1-11-12(2)21-17(15(11)8-18)19-9-13-10-20(3)16-7-5-4-6-14(13)16/h4-7,9-10H,1-3H3.
What are the key properties of 4,5-dimethyl-2-[(1-methylindol-3-yl)methylideneamino]thiophene-3-carbonitrile?
4,5-dimethyl-2-[(1-methylindol-3-yl)methylideneamino]thiophene-3-carbonitrile has a molecular weight of 293.40 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-[(1-methylindol-3-yl)methylideneamino]thiophene-3-carbonitrile is sourced from PubChem (CID 3617776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).